#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/02/2000270.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000270
loop_
_publ_author_name
'Główka, M. L.'
_publ_section_title
;
 Structure of the 4-oxo-2-butenoic acid alkyl ester moiety. III.
 Structures of diethyl
 N,N'-(ethylenediamino)bis(4-oxo-2-butenoate) and propyl
 4-oxo-4-ureido-2-butenoate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1680
_journal_page_last               1683
_journal_paper_doi               10.1107/S0108270190013932
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C8 H12 N2 O4'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   39.365(2)
_cell_length_b                   10.1470(10)
_cell_length_c                   9.9370(10)
_cell_volume                     3969.2(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             1696
_cod_data_source_file            mu0218.cif
_cod_data_source_block           mu0218b
_cod_original_cell_volume        3968.9
_cod_original_sg_symbol_H-M      Pccn
_cod_original_formula_sum        C8H12N2O4
_cod_database_code               2000270
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(101) .41840(10) .7245(2) .1432(2)
C(102) .40290(10) .6304(2) .2193(3)
O(102) .40800(10) .5122(2) .2062(2)
C(103) .37860(10) .6828(3) .3199(3)
C(104) .35990(10) .6058(3) .3953(3)
C(105) .33530(10) .6624(3) .4921(3)
O(105) .33050(10) .7770(2) .5100(3)
O(106) .31880(10) .5681(2) .5589(2)
C(107) .29490(10) .6142(5) .6601(5)
C(108) .27650(10) .4988(5) .7137(4)
C(109) .2513(2) .5402(9) .8235(6)
C(110) .44060(10) .7081(2) .0324(3)
O(110) .45070(10) .8082(2) -.0264(2)
N(110) .44870(10) .5867(2) -.0005(3)
N(201) .52790(10) .6021(2) -.3900(2)
C(202) .54810(10) .6855(2) -.4624(3)
O(202) .54780(10) .8056(2) -.4493(2)
C(203) .57030(10) .6167(3) -.5597(3)
C(204) .58830(10) .6770(3) -.6506(3)
C(205) .60880(10) .5992(3) -.7459(3)
O(205) .61010(10) .4799(2) -.7459(2)
O(206) .62600(10) .6739(2) -.8321(2)
C(207) .64440(10) .6049(4) -.9369(4)
C(208) .66870(10) .6984(4) -1.0007(4)
C(209) .6863(2) .6318(6) -1.1182(6)
C(210) .50430(10) .6307(2) -.2888(3)
O(210) .48850(10) .5385(2) -.2400(2)
N(210) .50070(10) .7550(2) -.2529(3)
H(101) .4134(7) .805(3) .170(3)
H(103) .3764(7) .778(3) .326(3)
H(104) .3614(8) .517(3) .387(3)
H(111) .4412(8) .525(3) .047(3)
H(112) .4602(9) .580(3) -.077(4)
H(171) .3075(10) .661(4) .734(4)
H(172) .2781(11) .676(4) .616(4)
H(181) .2649(10) .438(4) .634(4)
H(182) .2946(11) .428(4) .743(4)
H(191) .2430(16) .453(5) .855(6)
H(192) .2374(19) .614(7) .786(7)
H(193) .2665(14) .585(5) .889(5)
H(201) .5314(8) .521(3) -.411(3)
H(203) .5685(8) .520(3) -.558(3)
H(204) .5896(8) .770(3) -.663(3)
H(211) .5120(8) .818(3) -.290(3)
H(212) .4888(9) .769(3) -.187(4)
H(271) .6551(9) .528(3) -.904(3)
H(272) .6269(9) .568(3) -1.003(4)
H(281) .6590(10) .782(4) -1.022(4)
H(282) .6897(9) .737(4) -.939(4)
H(291) .7051(13) .690(5) -1.152(5)
H(292) .670(2) .608(8) -1.201(9)
H(293) .6988(15) .545(6) -1.082(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053259
